4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide

C12H17ClN2O3S2 — CID 80704211

IUPAC4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCOCC(C)NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S2/c1-3-18-7-8(2)15-20(16,17)11-6-9(12(14)19)4-5-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H2,14,19)
InChIKeyPRGXLEJBTPKJMO-UHFFFAOYSA-N
MW336.87 g/mol
LogP1.68
Rot. Bonds7

About 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide

4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide (PubChem CID 80704211) has the molecular formula C12H17ClN2O3S2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
PubChem CID80704211
Molecular FormulaC12H17ClN2O3S2
Molecular Weight336.87 g/mol
Exact Mass336.04
IUPAC Name4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
SMILESCCOCC(C)NS(=O)(=O)c1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S2/c1-3-18-7-8(2)15-20(16,17)11-6-9(12(14)19)4-5-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H2,14,19)
InChIKeyPRGXLEJBTPKJMO-UHFFFAOYSA-N
XLogP1.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(1-ethoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65398326
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
3-[(5-carbamothioyl-2-chlorophenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106277456
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
4-amino-3-chloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 113288423
4-chloro-3-(4-methoxybutylsulfamoyl)benzenecarbothioamide
CID 80704137
2,5-dichloro-N-[(2S)-1-methoxypropan-2-yl]benzenesulfonamide
CID 670298
4-chloro-3-[(4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 80695158
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
4-chloro-3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 115985863

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide (CID 80704211) is 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide is CCOCC(C)NS(=O)(=O)c1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is PRGXLEJBTPKJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S2/c1-3-18-7-8(2)15-20(16,17)11-6-9(12(14)19)4-5-10(11)13/h4-6,8,15H,3,7H2,1-2H3,(H2,14,19).
What are the key properties of 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide?
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 336.87 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 80704211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).